相关论文: An unambiguous and robust formulation for Wannier …

Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band…

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection…

Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a…

We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…

The finest state space resolution that can be achieved in a physical dynamical system is limited by the presence of noise. In the weak-noise approximation the neighborhoods of deterministic periodic orbits can be computed as distributions…

We study the fundamental limit on the localization precision for a subwavelength scatterer embedded in a strongly scattering environment, using the external degrees of freedom provided by wavefront shaping. For a weakly scattering target,…

Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…

We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…

The Wegner orbital model is a class of random operators introduced by Wegner to model the motion of a quantum particle with many internal degrees of freedom (orbitals) in a disordered medium. We consider the case when the matrix potential…

A Waveguide Port Boundary Condition (WPBC) based on the restriction of the approximation space is presented in the context of Finite Element Analysis. As well as reducing the computational domain in the same manner as the traditional WPBC,…

Standardizing the definition of eccentricity is necessary for unambiguous inference of the orbital eccentricity of compact binaries from gravitational wave observations. In previous works, we proposed a definition of eccentricity for…

Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models…

We propose an improved scheme to construct many-body trial wave functions for fractional Chern insulators (FCI), using one-dimensional localized Wannier basis. The procedure borrows from the original scheme on a continuum cylinder, but is…

This paper presents a novel formulation and solution of orbit determination over finite time horizons as a learning problem. We present an approach to orbit determination under very broad conditions that are satisfied for n-body problems.…

The emergence of large-scale wireless networks with partially-observable and time-varying dynamics has imposed new challenges on the design of optimal control policies. This paper studies efficient scheduling algorithms for wireless…

We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…

The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…

Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…

We present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local…

This paper is concerned with fast and accurate computation of exterior wave equations truncated via exact circular or spherical nonreflecting boundary conditions (NRBCs, which are known to be nonlocal in both time and space). We first…